CID 83364

13347-41-6

Structural Information

Molecular Formula

C₂₂H₂₇NO₃

SMILES

CC(C)N(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C

InChI

InChI=1S/C22H27NO3/c1-15(2)23(16(3)4)13-14-25-22(24)21-17-9-5-7-11-19(17)26-20-12-8-6-10-18(20)21/h5-12,15-16,21H,13-14H2,1-4H3

InChIKey

SKMKGLSIZVBHQB-UHFFFAOYSA-N

Compound name

2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 353.1991 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	354.206376	187.9
[M+Na]+	376.188318	191.6
[M-H]-	352.191824	193.8
[M+NH4]+	371.232923	201.4
[M+K]+	392.162258	190.5
[M+H-H2O]+	336.196360	179.2
[M+HCOO]-	398.197301	204.3
[M+CH3COO]-	412.212951	223.7
[M+Na-2H]-	374.173766	189.8
[M]+	353.19855142	191.7
[M]-	353.19964858	191.7

Literature stripe

literature stripe

Patent stripe

patents stripe